Search for dissertations about: "molecular dynamics docking"

Showing result 1 - 5 of 38 swedish dissertations containing the words molecular dynamics docking.

  2. 1. Modeling and exploring human IRE1 as a strategy to design novel inhibitors: a computational approach

    Author : Antonio Carlesso; Göteborgs universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; ER stress; unfolded protein response; cancer; inflammation; neurodegeneration; therapeutic targets; molecular docking; molecular dynamics;

    Abstract : Inositol Requiring Enzyme 1 (IRE1) is a bifunctional serine/threonine kinase and endoribonuclease that is the major mediator of the Unfolded Protein Response (UPR) during endoplasmic reticulum (ER) stress. The association of IRE1 dysregulation with a wide range of human diseases, stimulated research towards the discovery of small organic molecules able to modulate IRE1 signalling, and to potentially be used as novel therapeutics. READ MORE

  4. 2. Modified Glycopeptides Targeting Rheumatoid Arthritis : Exploring molecular interactions in class II MHC/glycopeptide/T-cell receptor complexes

    Author : Ida E. Andersson; Jan Kihlberg; Anna Linusson Jonsson; Craig Crews; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Major histocompatibility complex; class II MHC; T-cell receptor; rheumatoid arthritis; collagen-induced arthritis; glycopeptide; amide bond isostere; comparative modeling; rational design; molecular docking; molecular dynamics simulation; statistical molecular design; Bioorganic chemistry; Bioorganisk kemi; organisk kemi; Organic Chemistry; Biorganic Chemistry; bioorganisk kemi; datorlingvistik; computational linguistics;

    Abstract : Rheumatoid arthritis (RA) is an autoimmune inflammatory disease that leads to degradation of cartilage and bone mainly in peripheral joints. In collagen-induced arthritis (CIA), a mouse model for RA, activation of autoimmune CD4+ T cells depends on a molecular recognition system where T-cell receptors (TCRs) recognize a complex between the class II MHC Aq protein and CII259-273, a glycopeptide epitope from type II collagen (CII). READ MORE

  5. 3. Exploring Cellular Dynamics : From Vesicle Tethering to Cell Migration

    Author : Parham Ashrafzadeh; Johan Kreuger; Jonas Fuxe; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; angiogenesis; cancer; cell migration; exocyst complex; exocytosis; FGD5; lipid rafts; plasma membrane; receptor trafficking; VEGFR2;

    Abstract : Cells in the body communicate with each other in order to cooperate efficiently. This communication is in part achieved by regulated secretion of signaling molecules, which when released from a cell may activate receptors present at the plasma membrane of an adjacent cell. Such signals affect both cell fate and behavior. READ MORE

  6. 4. Computational Modelling of Ligand Complexes with G-Protein Coupled Receptors, Ion Channels and Enzymes

    Author : Lars Boukharta; Johan Åqvist; Christopher A. Reynolds; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; computer simulations; molecular dynamics; ligand binding; free energy perturbation; linear interaction energy; binding free energy; homology modelling; structure prediction; alanine scanning; site-directed mutagenesis; hERG; GPCR; neuropeptide Y; HIV-1 reverse transcriptase; integron integrase; Molecular Biotechnology; Molekylär bioteknik;

    Abstract : Accurate predictions of binding free energies from computer simulations are an invaluable resource for understanding biochemical processes and drug action. The primary aim of the work described in the thesis was to predict and understand ligand binding to several proteins of major pharmaceutical importance using computational methods. READ MORE

  7. 5. Molecular simulations of G protein-coupled receptors : A journey into structure-based ligand design and receptor function

    Author : Pierre Matricon; Jens Carlsson; Bjørn Olav Brandsdal; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; G Protein-Coupled Receptor; Molecular Dynamics Simulations; Free Energy Perturbation; Ligand Binding; Fragment-Based Lead Discovery; Molecular Docking Screens; Homology Modeling; GPCR Activation Mechanism; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

    Abstract : The superfamily of G protein-coupled receptors (GPCRs) contains a large number of important drug targets. These cell surface receptors recognize extracellular signaling molecules, which stimulates intracellular pathways that play major roles in human physiology. READ MORE